1-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-(diethylamino)ethanone

ID: ALA3638035

PubChem CID: 9799738

Max Phase: Preclinical

Molecular Formula: C20H23ClN2OS

Molecular Weight: 374.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CC(=O)N1C[C@@H](c2ccc(Cl)cc2)Sc2ccccc21

Standard InChI:  InChI=1S/C20H23ClN2OS/c1-3-22(4-2)14-20(24)23-13-19(15-9-11-16(21)12-10-15)25-18-8-6-5-7-17(18)23/h5-12,19H,3-4,13-14H2,1-2H3/t19-/m0/s1

Standard InChI Key:  LAAWZJIRZCHDIM-IBGZPJMESA-N

Molfile:  

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   -1.2907    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5078   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5474   -3.6002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071   -0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 19  1  6
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 25 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3638035

   1-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-(diethylamino)ethanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 374.94

Molecular Weight (Monoisotopic): 374.1220

AlogP: 4.86

#Rotatable Bonds: 5

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.67

CX LogP: 4.24

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -1.46

References

1. IC50 data for the L-type calcium channel extracted from a set of literature articles, 

Source

Source(1):

• Scientific Literature